bis(3-amino-3-oxopropanoyl) oxalate

C8H8N2O8 — CID 174616357

IUPACbis(3-amino-3-oxopropanoyl) oxalate
SMILESNC(=O)CC(=O)OC(=O)C(=O)OC(=O)CC(N)=O
InChIInChI=1S/C8H8N2O8/c9-3(11)1-5(13)17-7(15)8(16)18-6(14)2-4(10)12/h1-2H2,(H2,9,11)(H2,10,12)
InChIKeyFOJXZIGQNIXOMD-UHFFFAOYSA-N
MW260.16 g/mol
LogP-3.12
Rot. Bonds4

About bis(3-amino-3-oxopropanoyl) oxalate

bis(3-amino-3-oxopropanoyl) oxalate (PubChem CID 174616357) has the molecular formula C8H8N2O8 and a molecular weight of 260.16 g/mol. Its IUPAC name is bis(3-amino-3-oxopropanoyl) oxalate.

Molecular Properties

Compound Namebis(3-amino-3-oxopropanoyl) oxalate
PubChem CID174616357
Molecular FormulaC8H8N2O8
Molecular Weight260.16 g/mol
Exact Mass260.03
IUPAC Namebis(3-amino-3-oxopropanoyl) oxalate
SMILESNC(=O)CC(=O)OC(=O)C(=O)OC(=O)CC(N)=O
InChIInChI=1S/C8H8N2O8/c9-3(11)1-5(13)17-7(15)8(16)18-6(14)2-4(10)12/h1-2H2,(H2,9,11)(H2,10,12)
InChIKeyFOJXZIGQNIXOMD-UHFFFAOYSA-N
XLogP-3.12
TPSA172.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 5-3.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propanediamide
CID 7911
bis(2-aminoacetyl) oxalate
CID 88769554
bis(2-amino-2-oxoethyl) oxalate
CID 91566906
formaldehyde;propanediamide
CID 161283557
[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride
CID 88751629
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
2-methylprop-2-enoyl 3-oxobutanoate
CID 22608979
dicarboxy 2-methylidenebutanedioate
CID 88642276
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
azane;3-oxobutanamide
CID 172802770
(1,3-diamino-3-oxopropylidene)azanium chloride
CID 11423629

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-3-oxopropanoyl) oxalate?
The IUPAC name of bis(3-amino-3-oxopropanoyl) oxalate (CID 174616357) is bis(3-amino-3-oxopropanoyl) oxalate.
What is the SMILES notation for bis(3-amino-3-oxopropanoyl) oxalate?
The canonical SMILES for bis(3-amino-3-oxopropanoyl) oxalate is NC(=O)CC(=O)OC(=O)C(=O)OC(=O)CC(N)=O.
What is the InChIKey of bis(3-amino-3-oxopropanoyl) oxalate?
The InChIKey is FOJXZIGQNIXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O8/c9-3(11)1-5(13)17-7(15)8(16)18-6(14)2-4(10)12/h1-2H2,(H2,9,11)(H2,10,12).
What are the key properties of bis(3-amino-3-oxopropanoyl) oxalate?
bis(3-amino-3-oxopropanoyl) oxalate has a molecular weight of 260.16 g/mol, XLogP of -3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-3-oxopropanoyl) oxalate is sourced from PubChem (CID 174616357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).